2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide

C24H32N4O3 — CID 90654644

IUPAC2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
SMILESCOCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIInChI=1S/C24H32N4O3/c1-24(2)12-19-22(21(29)13-24)17-7-9-27(3)14-20(17)28(19)15-5-6-16(23(25)30)18(11-15)26-8-10-31-4/h5-6,11,26H,7-10,12-14H2,1-4H3,(H2,25,30)
InChIKeyJSZMVEDRZLWINJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.78
Rot. Bonds6

About 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide

2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide (PubChem CID 90654644) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
PubChem CID90654644
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide
SMILESCOCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIInChI=1S/C24H32N4O3/c1-24(2)12-19-22(21(29)13-24)17-7-9-27(3)14-20(17)28(19)15-5-6-16(23(25)30)18(11-15)26-8-10-31-4/h5-6,11,26H,7-10,12-14H2,1-4H3,(H2,25,30)
InChIKeyJSZMVEDRZLWINJ-UHFFFAOYSA-N
XLogP2.78
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The IUPAC name of 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide (CID 90654644) is 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide.
What is the SMILES notation for 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The canonical SMILES for 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide is COCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O.
What is the InChIKey of 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
The InChIKey is JSZMVEDRZLWINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-24(2)12-19-22(21(29)13-24)17-7-9-27(3)14-20(17)28(19)15-5-6-16(23(25)30)18(11-15)26-8-10-31-4/h5-6,11,26H,7-10,12-14H2,1-4H3,(H2,25,30).
What are the key properties of 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide?
2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide has a molecular weight of 424.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-4-(2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide is sourced from PubChem (CID 90654644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).